About tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate
tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (PubChem CID 71109872) has the molecular formula C38H36F4N2O3
and a molecular weight of 644.71 g/mol. Its IUPAC name is tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
Molecular Properties
| Compound Name | tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate |
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| PubChem CID | 71109872 |
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| Molecular Formula | C38H36F4N2O3 |
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| Molecular Weight | 644.71 g/mol |
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| Exact Mass | 644.27 |
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| IUPAC Name | tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3F)cc12 |
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| InChI | InChI=1S/C38H36F4N2O3/c1-22-24(3)44(21-25-14-16-26(17-15-25)29-10-7-8-11-30(29)36(46)47-37(4,5)6)33-19-18-27(20-31(22)33)35(45)43-23(2)28-12-9-13-32(34(28)39)38(40,41)42/h7-20,23H,21H2,1-6H3,(H,43,45)/t23-/m0/s1 |
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| InChIKey | ZODCDZWPRVFDKA-QHCPKHFHSA-N |
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| XLogP | 9.58 |
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| TPSA | 60.33 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 644.71 |
| LogP ≤ 5 | 9.58 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate (CID 71109872) is tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)OC(C)(C)C)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C(F)(F)F)c3F)cc12.
What is the InChIKey of tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
The InChIKey is ZODCDZWPRVFDKA-QHCPKHFHSA-N. The full InChI is InChI=1S/C38H36F4N2O3/c1-22-24(3)44(21-25-14-16-26(17-15-25)29-10-7-8-11-30(29)36(46)47-37(4,5)6)33-19-18-27(20-31(22)33)35(45)43-23(2)28-12-9-13-32(34(28)39)38(40,41)42/h7-20,23H,21H2,1-6H3,(H,43,45)/t23-/m0/s1.
What are the key properties of tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate has a molecular weight of 644.71 g/mol, XLogP of 9.58, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[5-[[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 71109872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).